4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one

C13H18N2O — CID 123982835

IUPAC4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one
SMILES[H]/N=C(\C)CC(C/C(C)=N/[H])=C1C=CC(=O)CC1
InChIInChI=1S/C13H18N2O/c1-9(14)7-12(8-10(2)15)11-3-5-13(16)6-4-11/h3,5,14-15H,4,6-8H2,1-2H3/b14-9+,15-10+
InChIKeyVVIZUPPSZWFBEK-AOEKMSOUSA-N
MW218.30 g/mol
LogP3.06
Rot. Bonds4

About 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one

4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one (PubChem CID 123982835) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one
PubChem CID123982835
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one
SMILES[H]/N=C(\C)CC(C/C(C)=N/[H])=C1C=CC(=O)CC1
InChIInChI=1S/C13H18N2O/c1-9(14)7-12(8-10(2)15)11-3-5-13(16)6-4-11/h3,5,14-15H,4,6-8H2,1-2H3/b14-9+,15-10+
InChIKeyVVIZUPPSZWFBEK-AOEKMSOUSA-N
XLogP3.06
TPSA64.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(6-Iminocyclohexa-1,3-dien-1-yl)ethanone
CID 134843797
2,3-Diethyl-4-iminocyclohexa-2,5-dien-1-one
CID 54009764
3-Ethanimidoyl-4-ethenylcyclohex-3-en-1-one
CID 88940884
(1Z)-1-cyclohexa-1,5-dien-1-yl-2-imino-1-methoxyimino-5-methylhex-4-en-3-one
CID 89604749
2-Diazo-3,5-dihydronaphthalen-1-one;propane
CID 91473845
3-But-2-enylidene-5-iminohexane-2,4-dione
CID 123328689
(7E)-9-imino-7-methyl-4,6-dimethylidenedeca-2,7-dien-5-one
CID 123368774
4-imino-2-[(2E)-2-prop-2-enylhexa-2,4-dienyl]cyclopent-2-en-1-one
CID 123775770
2-Imino-1-(6-propan-2-ylcyclohepta-1,4,6-trien-1-yl)pentan-1-one
CID 123834234
5-Ethyl-6-ethylidene-2-(2-iminopropanoyl)cyclonona-2,4,8-trien-1-one
CID 123947533
1-(5-Ethanimidoylcyclohexa-1,5-dien-1-yl)ethanone
CID 129215798
m-Diazoacetophenone
CID 137208588

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one?
The IUPAC name of 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one (CID 123982835) is 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one.
What is the SMILES notation for 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one?
The canonical SMILES for 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one is [H]/N=C(\C)CC(C/C(C)=N/[H])=C1C=CC(=O)CC1.
What is the InChIKey of 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one?
The InChIKey is VVIZUPPSZWFBEK-AOEKMSOUSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9(14)7-12(8-10(2)15)11-3-5-13(16)6-4-11/h3,5,14-15H,4,6-8H2,1-2H3/b14-9+,15-10+.
What are the key properties of 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one?
4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diiminoheptan-4-ylidene)cyclohex-2-en-1-one is sourced from PubChem (CID 123982835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).